test2
Showing entry for test2
Identification
- PhytoHub ID
- PHUB002105
- Name
- test2
- Systematic Name
- Not Available
- Synonyms
- sdfd
- CAS Number
- Not Available
- Average Mass
- 152.193
- Monoisotopic Mass
- 152.083729626
- Chemical Formula
- C9H12O2
- IUPAC Name
- 4-propylbenzene-1,2-diol
- InChI Key
- SCTPZNJTGOGSQD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6,10-11H,2-3H2,1H3
- SMILES
CCCC1=CC(O)=C(O)C=C1
- Structure
Structure for test2
Calculated Properties
- Solubility (ALOGPS)
- 3.00e+00 g/l
- LogS (ALOGPS)
- -1.71
- LogP (ALOGPS)
- 2.25
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 44.263000000000005
- Polarizability
- 16.837276964382276
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.249008642788791
- pKa (strongest acidic)
- 9.516357766282074
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Phenylpropanes
- Direct Parent Name
- Phenylpropanes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Catechols", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenylpropane"]
Spectra from Phytohub
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available